Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL439287
Molecular formulaC62H65N11O11
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1140.27
Hydrogen bond acceptor12
Hydrogen bond donor14
XlogP3.7
SynonymsBDBM50407440
Inchi KeyIFEQRVFNHZESHM-IHDKKPDCSA-N
Inchi IDInChI=1S/C62H65N11O11/c1-33(2)55(73-60(81)52(26-37-31-66-47-17-9-5-13-42(37)47)70-57(78)49(23-34-19-21-39(74)22-20-34)68-56(77)44(63)28-54(75)76)61(82)71-51(25-36-30-65-46-16-8-4-12-41(36)46)58(79)69-50(24-35-29-64-45-15-7-3-11-40(35)45)59(80)72-53(62(83)84)27-38-32-67-48-18-10-6-14-43(38)48/h3-22,29-33,44,49-53,55,64-67,74H,23-28,63H2,1-2H3,(H,68,77)(H,69,79)(H,70,78)(H,71,82)(H,72,80)(H,73,81)(H,75,76)(H,83,84)/t44-,49-,50+,51+,52+,53+,55-/m0/s1
PubChem CID44324698
ChEMBLCHEMBL439287
IUPHARN/A
BindingDB50407440
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
131792Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
131793Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
131794Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417